MolNFT v1 · #169323 · protein
Crystal structure of JAK2 with compound 11
6X8E · Tyrosine-protein kinase JAK2: “Crystal structure of JAK2 with compound 11”. X-ray diffraction, 1 ligand (UWP), 5 pockets (best druggability 0.72). MolNFT v1 #169323 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6X8E
- Type
- protein
- Length
- 555 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK2
- EC
- 2.7.10.2
- UniProt
- O60674
- Ligands
- UWP
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 274 | 44% helix, 20% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 281 | 44% helix, 20% strand | O60674 |
Ligands and binding sites
- UWP · [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 558 | 0.72 | 0.81 | 56 | UWP |
| 2 | 485 | 0.70 | 0.80 | 48 | UWP |
| 3 | 154 | 0.48 | 0.77 | 26 | empty |
| 4 | 94 | 0.43 | 0.79 | 25 | empty |
| 5 | 50 | 0.24 | 0.73 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 285 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6X8E · Crystal structure of JAK2 with Compound 11 · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt O60674
- Elsewhere: RCSB PDB 6X8E · PDBe 6X8E · UniProt O60674
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